methyl 4-(1,1-difluoroethoxy)butanoate

C7H12F2O3 — CID 118261321

IUPACmethyl 4-(1,1-difluoroethoxy)butanoate
SMILESCOC(=O)CCCOC(C)(F)F
InChIInChI=1S/C7H12F2O3/c1-7(8,9)12-5-3-4-6(10)11-2/h3-5H2,1-2H3
InChIKeyFEJWYONMQGZODH-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.57
Rot. Bonds5

About methyl 4-(1,1-difluoroethoxy)butanoate

methyl 4-(1,1-difluoroethoxy)butanoate (PubChem CID 118261321) has the molecular formula C7H12F2O3 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 4-(1,1-difluoroethoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(1,1-difluoroethoxy)butanoate
PubChem CID118261321
Molecular FormulaC7H12F2O3
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Namemethyl 4-(1,1-difluoroethoxy)butanoate
SMILESCOC(=O)CCCOC(C)(F)F
InChIInChI=1S/C7H12F2O3/c1-7(8,9)12-5-3-4-6(10)11-2/h3-5H2,1-2H3
InChIKeyFEJWYONMQGZODH-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-(1,1-difluoroethoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl hexanedioate;stannane
CID 173290076
methyl 4-methoxybutanoate
CID 542317
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 4-aminooxybutanoate
CID 54367972
methyl 3-[difluoro(iodo)methoxy]propanoate
CID 126547468
methyl 6,6-dimethylheptanoate
CID 20777196
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
dimethyl hexanedioate;molecular hydrogen
CID 173272620

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,1-difluoroethoxy)butanoate?
The IUPAC name of methyl 4-(1,1-difluoroethoxy)butanoate (CID 118261321) is methyl 4-(1,1-difluoroethoxy)butanoate.
What is the SMILES notation for methyl 4-(1,1-difluoroethoxy)butanoate?
The canonical SMILES for methyl 4-(1,1-difluoroethoxy)butanoate is COC(=O)CCCOC(C)(F)F.
What is the InChIKey of methyl 4-(1,1-difluoroethoxy)butanoate?
The InChIKey is FEJWYONMQGZODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3/c1-7(8,9)12-5-3-4-6(10)11-2/h3-5H2,1-2H3.
What are the key properties of methyl 4-(1,1-difluoroethoxy)butanoate?
methyl 4-(1,1-difluoroethoxy)butanoate has a molecular weight of 182.17 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,1-difluoroethoxy)butanoate is sourced from PubChem (CID 118261321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).